1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane

C14H16ClF3 — CID 64506404

IUPAC1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane
SMILESFC(F)(F)c1cccc(C2CCCCC(Cl)C2)c1
InChIInChI=1S/C14H16ClF3/c15-13-7-2-1-4-11(9-13)10-5-3-6-12(8-10)14(16,17)18/h3,5-6,8,11,13H,1-2,4,7,9H2
InChIKeyUVDSFZBJRMMMCU-UHFFFAOYSA-N
MW276.73 g/mol
LogP5.36
Rot. Bonds1

About 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane

1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane (PubChem CID 64506404) has the molecular formula C14H16ClF3 and a molecular weight of 276.73 g/mol. Its IUPAC name is 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane
PubChem CID64506404
Molecular FormulaC14H16ClF3
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane
SMILESFC(F)(F)c1cccc(C2CCCCC(Cl)C2)c1
InChIInChI=1S/C14H16ClF3/c15-13-7-2-1-4-11(9-13)10-5-3-6-12(8-10)14(16,17)18/h3,5-6,8,11,13H,1-2,4,7,9H2
InChIKeyUVDSFZBJRMMMCU-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.73
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64502717
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-chloro-3-(3-methylphenyl)cycloheptane
CID 64506624
1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
CID 63510947
cis-(1R,3S)-N-ethyl-N-methyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367450
N,N-diethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367568
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
1-chloro-3-(3-propylphenyl)cycloheptane
CID 116545888
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-chloro-3-[2-(trifluoromethyl)phenyl]cycloheptane
CID 64507732
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane?
The IUPAC name of 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane (CID 64506404) is 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane.
What is the SMILES notation for 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane?
The canonical SMILES for 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane is FC(F)(F)c1cccc(C2CCCCC(Cl)C2)c1.
What is the InChIKey of 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane?
The InChIKey is UVDSFZBJRMMMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3/c15-13-7-2-1-4-11(9-13)10-5-3-6-12(8-10)14(16,17)18/h3,5-6,8,11,13H,1-2,4,7,9H2.
What are the key properties of 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane?
1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane has a molecular weight of 276.73 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane is sourced from PubChem (CID 64506404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).